data_bmse000066 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000066 _Entry.Title 4_aminobenzoic_acid _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name 4_aminobenzoic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000066 2 Mark Anderson M. E. ? bmse000066 3 John Markley J. L. ? bmse000066 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000066 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000066 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 7 bmse000066 "1H chemical shifts" 4 bmse000066 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000066 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000066 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000066 4 2007-10-03 2007-10-03 update Author "Transitions provided by Gareth Westler" bmse000066 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000066 6 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000066 7 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000066 8 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000066 9 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000066 10 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000066 11 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000066 12 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000066 13 2011-01-28 2011-01-28 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000066 14 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000066 15 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000066 16 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000066 17 2011-05-18 2011-05-18 update BMRB "Removed previous peak lists" bmse000066 18 2011-05-18 2011-05-18 update BMRB "Replaced spectral data with new data and images" bmse000066 19 2011-05-20 2011-05-20 update BMRB "Removed previous peak lists" bmse000066 20 2011-05-20 2011-05-20 update BMRB "Replaced spectral data with new data and images" bmse000066 21 2011-07-08 2011-07-08 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000066 22 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000066 23 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from 4-aminobenzoic acid for database consistency" bmse000066 24 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000066 25 2012-01-12 2012-01-12 update BMRB "removed existing spectral peaks" bmse000066 26 2012-01-12 2012-01-12 update BMRB "Updating or adding transitions and assignments - again" bmse000066 27 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000066 28 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164912 to database loop" bmse000066 29 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000066 30 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000066 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000066 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000066 1 2 T. Barrett T. ? ? bmse000066 1 3 D. Benson D. A. ? bmse000066 1 4 S. Bryant S. H. ? bmse000066 1 5 K. Canese K. ? ? bmse000066 1 6 V. Chetvenin V. ? ? bmse000066 1 7 D. Church D. M. ? bmse000066 1 8 M. DiCuccio M. ? ? bmse000066 1 9 R. Edgar R. ? ? bmse000066 1 10 S. Federhen S. ? ? bmse000066 1 11 L. Geer L. Y. ? bmse000066 1 12 W. Helmberg W. ? ? bmse000066 1 13 Y. Kapustin Y. ? ? bmse000066 1 14 D. Kenton D. L. ? bmse000066 1 15 O. Khovayko O. ? ? bmse000066 1 16 D. Lipman D. J. ? bmse000066 1 17 T. Madden T. L. ? bmse000066 1 18 D. Maglott D. R. ? bmse000066 1 19 J. Ostell J. ? ? bmse000066 1 20 K. Pruitt K. D. ? bmse000066 1 21 G. Schuler G. D. ? bmse000066 1 22 L. Schriml L. M. ? bmse000066 1 23 E. Sequeira E. ? ? bmse000066 1 24 S. Sherry S. T. ? bmse000066 1 25 K. Sirotkin K. ? ? bmse000066 1 26 A. Souvorov A. ? ? bmse000066 1 27 G. Starchenko G. ? ? bmse000066 1 28 T. Suzek T. O. ? bmse000066 1 29 R. Tatusov R. ? ? bmse000066 1 30 T. Tatusova T. A. ? bmse000066 1 31 L. Bagner L. ? ? bmse000066 1 32 E. Yaschenko E. ? ? bmse000066 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000066 _Assembly.ID 1 _Assembly.Name '4-Aminobenzoic acid' _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 4_aminobenzoic_acid 1 $4_aminobenzoic_acid yes native no no . . . bmse000066 1 stop_ save_ save_4_aminobenzoic_acid _Entity.Sf_category entity _Entity.Sf_framecode 4_aminobenzoic_acid _Entity.Entry_ID bmse000066 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name '4-aminobenzoic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000066 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000066 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $4_aminobenzoic_acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000066 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000066 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $4_aminobenzoic_acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000066 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000066 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '4-Aminobenzoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C7 H7 N O2' _Chem_comp.Formula_weight 137.1359800000 _Chem_comp.Formula_mono_iso_wt_nat 137.047678474 _Chem_comp.Formula_mono_iso_wt_13C 144.071162339 _Chem_comp.Formula_mono_iso_wt_15N 138.044713367 _Chem_comp.Formula_mono_iso_wt_13C_15N 145.0681972319 _Chem_comp.Image_file_name standards/4_aminobenzoic_acid/lit/3847.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/4_aminobenzoic_acid/lit/3847.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "Chromotrichia factor" synonym bmse000066 1 1-Amino-4-carboxybenzene synonym bmse000066 1 ABEE synonym bmse000066 1 "Kyselina p-aminobenzoova [Czech]" synonym bmse000066 1 4-Aminobenzoate synonym bmse000066 1 "RVPaba Lipstick" synonym bmse000066 1 "Trichochromogenic factor" synonym bmse000066 1 Amben synonym bmse000066 1 "Acido p-aminobenzoico [Italian]" synonym bmse000066 1 Pabafilm synonym bmse000066 1 p-Aminobenzoate synonym bmse000066 1 Sunbrella synonym bmse000066 1 "4-AMINOBENZOIC ACID" synonym bmse000066 1 "Benzoic acid, p-amino-" synonym bmse000066 1 Potaba synonym bmse000066 1 Pabacyd synonym bmse000066 1 "Vitamin H'" synonym bmse000066 1 PAB synonym bmse000066 1 p-Carboxyphenylamine synonym bmse000066 1 "Super Shade by Coppertone" synonym bmse000066 1 "Anticanitic vitamin" synonym bmse000066 1 Papacidum synonym bmse000066 1 Pabamine synonym bmse000066 1 4-Carboxyaniline synonym bmse000066 1 p-Carboxyaniline synonym bmse000066 1 "Acidum paraminobenzoicum" synonym bmse000066 1 "Benzoic acid, 4-amino-" synonym bmse000066 1 PABA synonym bmse000066 1 Paraminol synonym bmse000066 1 "p-Aminobenzoic acid" synonym bmse000066 1 Rvpaba synonym bmse000066 1 Hachemina synonym bmse000066 1 Paranate synonym bmse000066 1 "Anti-chromotrichia factor" synonym bmse000066 1 Romavit synonym bmse000066 1 "4-Aminobenzoic acid" synonym bmse000066 1 "para-Aminobenzoic acid" synonym bmse000066 1 "Vitamin BX" synonym bmse000066 1 "Bacterial vitamin H1" synonym bmse000066 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID "4-aminobenzoic acid" IUPAC bmse000066 1 "4-aminobenzoic acid" IUPAC_TRADITIONAL bmse000066 1 "4-aminobenzoic acid" IUPAC_CAS bmse000066 1 "4-aminobenzoic acid" IUPAC_OPENEYE bmse000066 1 "4-aminobenzoic acid" IUPAC_SYSTEMATIC bmse000066 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=CC(=CC=C1C(=O)O)N bmse000066 1 canonical C1=CC(=CC=C1C(=O)O)N bmse000066 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID H1 H ? ? ? ? 1.4631 0.4050 bmse000066 1 H2 H ? ? ? ? 4.2690 0.4050 bmse000066 1 H3 H ? ? ? ? 1.4631 -1.2150 bmse000066 1 H4 H ? ? ? ? 4.2690 -1.2150 bmse000066 1 H5 H ? ? ? ? 2.3291 -2.7150 bmse000066 1 H6 H ? ? ? ? 3.4030 -2.7150 bmse000066 1 H7 H ? ? ? ? 3.7321 2.7150 bmse000066 1 C8 C ? ? ? ? 2.0000 0.0950 bmse000066 1 C9 C ? ? ? ? 3.7321 0.0950 bmse000066 1 C10 C ? ? ? ? 2.0000 -0.9050 bmse000066 1 C11 C ? ? ? ? 3.7321 -0.9050 bmse000066 1 C12 C ? ? ? ? 2.8660 0.5950 bmse000066 1 C13 C ? ? ? ? 2.8660 -1.4050 bmse000066 1 C14 C ? ? ? ? 2.8660 1.5950 bmse000066 1 N15 N ? ? ? ? 2.8660 -2.4050 bmse000066 1 O16 O ? ? ? ? 2.0000 2.0950 bmse000066 1 O17 O ? ? ? ? 3.7321 2.0950 bmse000066 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID H1 H1 BMRB bmse000066 1 H2 H2 BMRB bmse000066 1 H3 H3 BMRB bmse000066 1 H4 H4 BMRB bmse000066 1 H5 H5 BMRB bmse000066 1 H6 H6 BMRB bmse000066 1 H7 H7 BMRB bmse000066 1 C8 C8 BMRB bmse000066 1 C9 C9 BMRB bmse000066 1 C10 C10 BMRB bmse000066 1 C11 C11 BMRB bmse000066 1 C12 C12 BMRB bmse000066 1 C13 C13 BMRB bmse000066 1 C14 C14 BMRB bmse000066 1 N15 N15 BMRB bmse000066 1 O16 O16 BMRB bmse000066 1 O17 O17 BMRB bmse000066 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING H1 C8 ? bmse000066 1 2 covalent SING H2 C9 ? bmse000066 1 3 covalent SING H3 C10 ? bmse000066 1 4 covalent SING H4 C11 ? bmse000066 1 5 covalent SING H5 N15 ? bmse000066 1 6 covalent SING H6 N15 ? bmse000066 1 7 covalent SING H7 O17 ? bmse000066 1 8 covalent DOUB C8 C10 ? bmse000066 1 9 covalent SING C8 C12 ? bmse000066 1 10 covalent SING C9 C11 ? bmse000066 1 11 covalent DOUB C9 C12 ? bmse000066 1 12 covalent SING C10 C13 ? bmse000066 1 13 covalent DOUB C11 C13 ? bmse000066 1 14 covalent SING C12 C14 ? bmse000066 1 15 covalent SING C13 N15 ? bmse000066 1 16 covalent DOUB C14 O16 ? bmse000066 1 17 covalent SING C14 O17 ? bmse000066 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85164912 sid ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no PubChem 152180 sid ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no PubChem 978 cid ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no PubChem 3847 sid ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no KEGG C00568 "compound ID" ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no "CAS Registry" 150-13-0 "registry number" ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no "CAS Registry" 8014-65-1 "registry number" ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no CHEBI 30753 ? ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no NSC 7627 ? ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no HSDB 6840 ? ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no CCRIS 6209 ? ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no "Beilstein Handbook Reference" 4-27-00-07875 ? ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no EINECS 205-753-0 ? ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 no PDB PAB "Chemical Component" ? "4-Aminobenzoic acid" ? "matching entry" ? bmse000066 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000066 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000066 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 4_aminobenzoic_acid "natural abundance" 1 $4_aminobenzoic_acid ? Solute "Saturated solution" ? ? mM ? sigma 4_aminobenzoic_acid ? bmse000066 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000066 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000066 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000066 1 5 DSS ? ? ? ? Reference 0.1 ? ? % ? ? ? ? bmse000066 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000066 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 4_aminobenzoic_acid "natural abundance" 1 $4_aminobenzoic_acid ? Solute 0.5 ? ? mM ? sigma 4_aminobenzoic_acid ? bmse000066 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000066 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000066 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000066 2 5 DSS ? ? ? ? Reference 0.0005 ? ? % ? ? ? ? bmse000066 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000066 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 4_aminobenzoic_acid "natural abundance" 1 $4_aminobenzoic_acid ? Solute 2.0 ? ? mM ? sigma 4_aminobenzoic_acid ? bmse000066 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000066 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000066 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000066 3 5 DSS ? ? ? ? Reference 0.002 ? ? % ? ? ? ? bmse000066 3 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000066 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000066 1 temperature 298 ? K bmse000066 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000066 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000066 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000066 1 Processing bmse000066 1 "Data analysis" bmse000066 1 "Peak picking" bmse000066 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000066 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000066 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000066 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/4_aminobenzoic_acid/nmr/bmse000066/1H.5/* "Time-domain (raw spectral data)" ? bmse000066 1 1 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H.5/00.png "Spectral image" ? bmse000066 1 1 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H.5/01.png "Spectral image" ? bmse000066 1 2 standards/4_aminobenzoic_acid/nmr/bmse000066/1H_2/* "Time-domain (raw spectral data)" ? bmse000066 1 2 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H_2/00.png "Spectral image" ? bmse000066 1 2 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H_2/01.png "Spectral image" ? bmse000066 1 3 standards/4_aminobenzoic_acid/nmr/bmse000066/1H/* "Time-domain (raw spectral data)" ? bmse000066 1 3 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H/00.png "Spectral image" ? bmse000066 1 3 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H/01.png "Spectral image" ? bmse000066 1 4 standards/4_aminobenzoic_acid/nmr/bmse000066/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000066 1 4 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000066 1 4 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000066 1 5 standards/4_aminobenzoic_acid/nmr/bmse000066/13C/* "Time-domain (raw spectral data)" ? bmse000066 1 5 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/13C/00.png "Spectral image" ? bmse000066 1 5 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/13C/01.png "Spectral image" ? bmse000066 1 6 standards/4_aminobenzoic_acid/nmr/bmse000066/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000066 1 6 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000066 1 6 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000066 1 7 standards/4_aminobenzoic_acid/nmr/bmse000066/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000066 1 7 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000066 1 7 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000066 1 8 standards/4_aminobenzoic_acid/nmr/bmse000066/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000066 1 8 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000066 1 8 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000066 1 9 standards/4_aminobenzoic_acid/nmr/bmse000066/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000066 1 9 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000066 1 9 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000066 1 10 standards/4_aminobenzoic_acid/nmr/bmse000066/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000066 1 10 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000066 1 10 standards/4_aminobenzoic_acid/nmr/bmse000066/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000066 1 11 standards/4_aminobenzoic_acid/nmr/bmse000066/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000066 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000066 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000066 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000066 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000066 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H, 0.5 mM" 1 $sample_1 bmse000066 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000066 1 3 "1D 1H" 1 $sample_1 bmse000066 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000066 1 5 "1D 13C" 1 $sample_1 bmse000066 1 6 "1D DEPT90" 1 $sample_1 bmse000066 1 7 "1D DEPT135" 1 $sample_1 bmse000066 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000066 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000066 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000066 1 11 "2D [1H,13C]-HSQC SW small" 1 $sample_1 bmse000066 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000066 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 H1 H 1 7.723 ? ? 1 ? ? ? H1 ? bmse000066 1 2 1 1 1 H2 H 1 7.723 ? ? 1 ? ? ? H2 ? bmse000066 1 3 1 1 1 H3 H 1 6.817 ? ? 1 ? ? ? H3 ? bmse000066 1 4 1 1 1 H4 H 1 6.817 ? ? 1 ? ? ? H4 ? bmse000066 1 5 1 1 1 C8 C 13 133.612 ? ? 1 ? ? ? C8 ? bmse000066 1 6 1 1 1 C9 C 13 133.612 ? ? 1 ? ? ? C9 ? bmse000066 1 7 1 1 1 C10 C 13 117.855 ? ? 1 ? ? ? C10 ? bmse000066 1 8 1 1 1 C11 C 13 117.855 ? ? 1 ? ? ? C11 ? bmse000066 1 9 1 1 1 C12 C 13 152.482 ? ? 1 ? ? ? C12 ? bmse000066 1 10 1 1 1 C13 C 13 128.958 ? ? 1 ? ? ? C13 ? bmse000066 1 11 1 1 1 C14 C 13 178.482 ? ? 1 ? ? ? C14 ? bmse000066 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000066 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000066 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000066 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000066 1 2 ? ? bmse000066 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000066 1 2 1 0.5 integration bmse000066 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.723 ? ? ? d bmse000066 1 2 1 6.817 ? ? ? d bmse000066 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.723 ? ? ? 1 1 1 1 H1 ? bmse000066 1 1 1 ? ? 7.723 ? ? ? 1 1 1 1 H2 ? bmse000066 1 2 1 ? ? 6.817 ? ? ? 1 1 1 1 H3 ? bmse000066 1 2 1 ? ? 6.817 ? ? ? 1 1 1 1 H4 ? bmse000066 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000066 1 2 ? ? bmse000066 1 3 ? ? bmse000066 1 4 ? ? bmse000066 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 71174792 ? Height bmse000066 1 2 71478704 ? Height bmse000066 1 3 75256312 ? Height bmse000066 1 4 71674760 ? Height bmse000066 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.731 ? bmse000066 1 2 1 7.714 ? bmse000066 1 3 1 6.824 ? bmse000066 1 4 1 6.808 ? bmse000066 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000066 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000066 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000066 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000066 2 2 ? ? bmse000066 2 3 ? ? bmse000066 2 4 ? ? bmse000066 2 5 ? ? bmse000066 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 178.482 ? ? ? s bmse000066 2 2 1 152.482 ? ? ? s bmse000066 2 3 1 133.612 ? ? ? s bmse000066 2 4 1 128.958 ? ? ? s bmse000066 2 5 1 117.855 ? ? ? s bmse000066 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 178.482 ? ? ? 1 1 1 1 C14 ? bmse000066 2 2 1 ? ? 152.482 ? ? ? 1 1 1 1 C12 ? bmse000066 2 3 1 ? ? 133.612 ? ? ? 1 1 1 1 C8 ? bmse000066 2 3 1 ? ? 133.612 ? ? ? 1 1 1 1 C9 ? bmse000066 2 4 1 ? ? 128.958 ? ? ? 1 1 1 1 C13 ? bmse000066 2 5 1 ? ? 117.855 ? ? ? 1 1 1 1 C10 ? bmse000066 2 5 1 ? ? 117.855 ? ? ? 1 1 1 1 C11 ? bmse000066 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000066 2 2 ? ? bmse000066 2 3 ? ? bmse000066 2 4 ? ? bmse000066 2 5 ? ? bmse000066 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 64286520 ? Height bmse000066 2 2 78856968 ? Height bmse000066 2 3 379198592 ? Height bmse000066 2 4 91267048 ? Height bmse000066 2 5 342794336 ? Height bmse000066 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 178.504 ? bmse000066 2 2 1 152.500 ? bmse000066 2 3 1 133.634 ? bmse000066 2 4 1 128.980 ? bmse000066 2 5 1 117.875 ? bmse000066 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000066 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000066 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000066 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000066 3 2 ? ? bmse000066 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.615 ? ? ? s bmse000066 3 2 1 117.856 ? ? ? s bmse000066 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 133.615 ? ? ? 1 1 1 1 C8 ? bmse000066 3 1 1 ? ? 133.615 ? ? ? 1 1 1 1 C9 ? bmse000066 3 2 1 ? ? 117.856 ? ? ? 1 1 1 1 C10 ? bmse000066 3 2 1 ? ? 117.856 ? ? ? 1 1 1 1 C11 ? bmse000066 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000066 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 29761.9047619048 ? ? bmse000066 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000066 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000066 4 2 ? ? bmse000066 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.619 ? positive ? s bmse000066 4 2 1 117.86 ? positive ? s bmse000066 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 133.619 ? ? ? 1 1 1 1 C8 ? bmse000066 4 1 1 ? ? 133.619 ? ? ? 1 1 1 1 C9 ? bmse000066 4 2 1 ? ? 117.86 ? ? ? 1 1 1 1 C10 ? bmse000066 4 2 1 ? ? 117.86 ? ? ? 1 1 1 1 C11 ? bmse000066 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000066 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000066 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000066 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000066 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000066 5 2 ? ? bmse000066 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.722 ? ? ? 1JCH bmse000066 5 1 2 133.45 ? ? ? 1JCH bmse000066 5 2 1 6.816 ? ? ? 1JCH bmse000066 5 2 2 117.677 ? ? ? 1JCH bmse000066 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.722 ? ? ? 1 1 1 1 H1 ? bmse000066 5 1 1 ? ? 7.722 ? ? ? 1 1 1 1 H2 ? bmse000066 5 1 2 ? ? 133.45 ? ? ? 1 1 1 1 C8 ? bmse000066 5 1 2 ? ? 133.45 ? ? ? 1 1 1 1 C9 ? bmse000066 5 2 1 ? ? 6.816 ? ? ? 1 1 1 1 H3 ? bmse000066 5 2 1 ? ? 6.816 ? ? ? 1 1 1 1 H4 ? bmse000066 5 2 2 ? ? 117.677 ? ? ? 1 1 1 1 C10 ? bmse000066 5 2 2 ? ? 117.677 ? ? ? 1 1 1 1 C11 ? bmse000066 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000066 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6493.50649350649 ? ? bmse000066 6 2 C 13 "Full C" ? 29664.5950108848 ? ? bmse000066 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000066 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000066 6 2 ? ? bmse000066 6 3 ? ? bmse000066 6 4 ? ? bmse000066 6 5 ? ? bmse000066 6 6 ? ? bmse000066 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.727 ? ? ? LR bmse000066 6 1 2 178.613 ? ? ? LR bmse000066 6 2 1 7.724 ? ? ? LR bmse000066 6 2 2 152.547 ? ? ? LR bmse000066 6 3 1 7.724 ? ? ? LR bmse000066 6 3 2 133.653 ? ? ? LR bmse000066 6 4 1 7.722 ? ? ? LR bmse000066 6 4 2 117.909 ? ? ? LR bmse000066 6 5 1 6.817 ? ? ? LR bmse000066 6 5 2 129.105 ? ? ? LR bmse000066 6 6 1 6.817 ? ? ? LR bmse000066 6 6 2 117.734 ? ? ? LR bmse000066 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.727 ? ? ? 1 1 1 1 H1 ? bmse000066 6 1 1 ? ? 7.727 ? ? ? 1 1 1 1 H2 ? bmse000066 6 1 2 ? ? 178.613 ? ? ? 1 1 1 1 C14 ? bmse000066 6 2 1 ? ? 7.724 ? ? ? 1 1 1 1 H1 ? bmse000066 6 2 1 ? ? 7.724 ? ? ? 1 1 1 1 H2 ? bmse000066 6 2 2 ? ? 152.547 ? ? ? 1 1 1 1 C12 ? bmse000066 6 3 1 ? ? 7.724 ? ? ? 1 1 1 1 H1 ? bmse000066 6 3 1 ? ? 7.724 ? ? ? 1 1 1 1 H2 ? bmse000066 6 3 2 ? ? 133.653 ? ? ? 1 1 1 1 C8 ? bmse000066 6 3 2 ? ? 133.653 ? ? ? 1 1 1 1 C9 ? bmse000066 6 4 1 ? ? 7.722 ? ? ? 1 1 1 1 H1 ? bmse000066 6 4 1 ? ? 7.722 ? ? ? 1 1 1 1 H2 ? bmse000066 6 4 2 ? ? 117.909 ? ? ? 1 1 1 1 C10 ? bmse000066 6 4 2 ? ? 117.909 ? ? ? 1 1 1 1 C11 ? bmse000066 6 5 1 ? ? 6.817 ? ? ? 1 1 1 1 H3 ? bmse000066 6 5 1 ? ? 6.817 ? ? ? 1 1 1 1 H4 ? bmse000066 6 5 2 ? ? 129.105 ? ? ? 1 1 1 1 C13 ? bmse000066 6 6 1 ? ? 6.817 ? ? ? 1 1 1 1 H3 ? bmse000066 6 6 1 ? ? 6.817 ? ? ? 1 1 1 1 H4 ? bmse000066 6 6 2 ? ? 117.734 ? ? ? 1 1 1 1 C10 ? bmse000066 6 6 2 ? ? 117.734 ? ? ? 1 1 1 1 C11 ? bmse000066 6 stop_ save_